methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate

C14H22O3 — CID 10911601

IUPACmethyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCC(C)C)C=CC(=O)[C@@H]1C
InChIInChI=1S/C14H22O3/c1-9(2)5-6-11-7-8-12(15)10(3)13(11)14(16)17-4/h7-11,13H,5-6H2,1-4H3/t10-,11-,13-/m0/s1
InChIKeyAKBJOURGZBZLLC-GVXVVHGQSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds4

About methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate

methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10911601) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID10911601
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCC(C)C)C=CC(=O)[C@@H]1C
InChIInChI=1S/C14H22O3/c1-9(2)5-6-11-7-8-12(15)10(3)13(11)14(16)17-4/h7-11,13H,5-6H2,1-4H3/t10-,11-,13-/m0/s1
InChIKeyAKBJOURGZBZLLC-GVXVVHGQSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

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(-)-Juvabione
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8-(4-Oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
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Juvabione
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(15Z)-12-Oxophyto-10,15-dienoate
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methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
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Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate (CID 10911601) is methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1[C@@H](CCC(C)C)C=CC(=O)[C@@H]1C.
What is the InChIKey of methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is AKBJOURGZBZLLC-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)5-6-11-7-8-12(15)10(3)13(11)14(16)17-4/h7-11,13H,5-6H2,1-4H3/t10-,11-,13-/m0/s1.
What are the key properties of methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate?
methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10911601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).